Details of the Drug

General Information of Drug (ID: DMVPIYG)

Drug Name
8-Br-adenine
Synonyms
8-Bromoadenine; 8-bromo-7H-purin-6-amine; 6974-78-3; 8-Bromo-9H-purin-6-amine; 8-Br-adenine; 8-Bromo-1H-adenine; 6-Amino-8-bromopurine; 8-bromopurine-6-ylamine; EINECS 230-225-1; NSC 21697; CHEMBL65747; 8-Bromo-9H-purin-6-ylamine; FVXHPCVBOXMRJP-UHFFFAOYSA-N; W-203555; 1H-Purin-6-amine, 8-bromo-; 8-bromo-1h-purin-6-amine; 8-bromadenin; 8-Bromo adenine; SCHEMBL8565; AC1L31DI; Oprea1_043695; 8-Bromo-9H-purine-6-amine; 9H-Purin-6-amine,2-bromo-; 9H-Purin-6-amine,8-bromo-; 8-Bromo-9H-purin-6-amine #; CTK4G0895; DTXSID70220036
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 214.02
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C5H4BrN5
IUPAC Name
8-bromo-7H-purin-6-amine
Canonical SMILES
C1=NC(=C2C(=N1)N=C(N2)Br)N
InChI
InChI=1S/C5H4BrN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/h1H,(H3,7,8,9,10,11)
InChIKey
FVXHPCVBOXMRJP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
81457
ChEBI ID
CHEMBL65747
CAS Number
6974-78-3
TTD ID
D0O6NS
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 8-Bromo-9-alkyl adenine derivatives as tools for developing new adenosine A2A and A2B receptors ligands. Bioorg Med Chem. 2009 Apr 1;17(7):2812-22.